# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL - DUKE UNIVERSITY
# Part 1 (2017) doi: 10.1016/j.commatsci.2017.01.017
# Part 2 (2018) doi: 10.1016/j.commatsci.2018.10.043
# Part 3 (2021) doi: 10.1016/j.commatsci.2021.110450
# Part 4 (2024) doi: 10.1016/j.commatsci.2024.112988
# Chemical Composition:  Na2Tl

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B_oC48_20_ab3c_2c-001

# Last updated on 2024/08/01

data_Na32Tl16
_pd_phase_name Na32Tl16
_cell_length_a  8.8797000000
_cell_length_b  13.9350000000
_cell_length_c  11.6927000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C222_{1}'
_symmetry_Int_Tables_Number  20
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  -x,y,-z+1/2
  4  x,-y,-z
  5  x+1/2,y+1/2,z
  6  -x+1/2,-y+1/2,z+1/2
  7  -x+1/2,y+1/2,-z+1/2
  8  x+1/2,-y+1/2,-z
loop_
 _atom_site_label
 _atom_site_occupancy
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_B_iso_or_equiv
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_label
Na2 1.0000000000 0.4080000000 -0.0000000000 0.0000000000  Biso 1.0 Na 4 a
Na1 1.0000000000 0.0000000000 0.9330000000 0.2500000000  Biso 1.0 Na 4 b
Na3 1.0000000000 0.6940000000 0.2030000000 0.6710000000  Biso 1.0 Na 8 c
Na4 1.0000000000 0.2780000000 0.8740000000 0.4570000000  Biso 1.0 Na 8 c
Na5 1.0000000000 0.4050000000 0.6300000000 0.4160000000  Biso 1.0 Na 8 c
Tl6 1.0000000000 0.5484000000 0.2155000000 0.3820000000  Biso 1.0 Tl 8 c
Tl7 1.0000000000 0.6776000000 0.9502000000 0.7770000000  Biso 1.0 Tl 8 c
